2-[2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetamido]acetic acid

• ChemBase ID: 217369
• Molecular Formular: C22H25NO7
• Molecular Mass: 415.4364
• Monoisotopic Mass: 415.16310215
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)NCC(=O)O)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2)NCC(=O)O
• InChI: InChI=1S/C22H25NO7/c1-22(2)8-7-14-15(30-22)9-16(28-11-17(24)23-10-18(25)26)19-12-5-3-4-6-13(12)21(27)29-20(14)19/h9H,3-8,10-11H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: LVTREXGAGXABOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetamido]acetic acid
• IUPAC Traditional name: [2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetamido]acetic acid

Database IDs

• PubChem SID: 164273279
• PubChem CID: 8016730

CALCULATED PROPERTIES

• Acid pKa: 2.8269653
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.47468212
• LogD (pH = 7.4): -1.3491892
• Log P: 2.1426826
• Molar Refractivity: 106.3696 cm^3
• Polarizability: 41.275227 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds